[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate

C24H19ClN4O6S — CID 87987049

IUPAC[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=O)Nc2ccccc2C(=O)NNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C24H19ClN4O6S/c1-14-6-9-17(10-7-14)36(33,34)35-24(32)27-20-5-3-2-4-18(20)22(30)28-29-23(31)21-13-15-12-16(25)8-11-19(15)26-21/h2-13,26H,1H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyYRRKVHOLAXPVIM-UHFFFAOYSA-N
MW526.96 g/mol
LogP4.14
Rot. Bonds5

About [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate

[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate (PubChem CID 87987049) has the molecular formula C24H19ClN4O6S and a molecular weight of 526.96 g/mol. Its IUPAC name is [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate
PubChem CID87987049
Molecular FormulaC24H19ClN4O6S
Molecular Weight526.96 g/mol
Exact Mass526.07
IUPAC Name[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=O)Nc2ccccc2C(=O)NNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C24H19ClN4O6S/c1-14-6-9-17(10-7-14)36(33,34)35-24(32)27-20-5-3-2-4-18(20)22(30)28-29-23(31)21-13-15-12-16(25)8-11-19(15)26-21/h2-13,26H,1H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyYRRKVHOLAXPVIM-UHFFFAOYSA-N
XLogP4.14
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-(2,3-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992512
5-chloro-N'-(2-phenylbenzoyl)-1H-indole-2-carbohydrazide
CID 10293735
5-chloro-N-(2,5-dimethylphenyl)-1H-indole-2-carboxamide
CID 113207220
5-chloro-N-[2-(prop-2-enylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 55556193
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207589
5-chloro-N'-(2,6-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992565
N'-(5-chloro-2-methoxybenzoyl)-5-fluoro-1H-indole-2-carbohydrazide
CID 39977758
5-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-1H-indole-2-carboxamide
CID 113207257
5-chloro-N-[4-methoxy-3-[(2-methylbenzoyl)amino]phenyl]-1H-indole-2-carboxamide
CID 46323222
5-chloro-N-(5-chloro-2-methoxyphenyl)-1H-indole-2-carboxamide
CID 113207229
N-[(Z)-[amino-(2-chlorophenyl)methylidene]amino]-5-chloro-1H-indole-2-carboxamide
CID 59992552
3-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 43053559

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate (CID 87987049) is [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=O)Nc2ccccc2C(=O)NNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate?
The InChIKey is YRRKVHOLAXPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6S/c1-14-6-9-17(10-7-14)36(33,34)35-24(32)27-20-5-3-2-4-18(20)22(30)28-29-23(31)21-13-15-12-16(25)8-11-19(15)26-21/h2-13,26H,1H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate?
[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate has a molecular weight of 526.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87987049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).